Systematic CASPT2 analysis of the geometry and force field of ozone with extrapolation to the infinite basis set

Chemical Physics Letters

Volumn 385, Issue 3-4, 2004, Pages 214-219

  Ljubić, Ivan ^a   Sabljić, Aleksandar ^a  

^a RUDER BO KOVI INSTITUTE   (Croatia)

Author keywords

[No Author keywords available]

Indexed keywords

OZONE;

ANALYTIC METHOD; ARTICLE; CALCULATION; EVALUATION; FORCE; GEOMETRY; METHODOLOGY;

EID: 0442295117     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2003.12.099     Document Type: Article

References (24)

1. R. Atkinson, Gas-Phase Tropospheric Chemistry of Organic Compounds, J. Phys. Chem. Ref. Data, Monograph No. 2, American Chemical Society and American Institute of Physics, 1994.
2. Finlayson-Pitts B.J., Pitts J.N. Jr. Chemistry of the Upper and Lower Atmosphere: Theory, Experiments, and Applications. 2000;Academic Press, San Diego.
3. Johnson M.S., Feilberg K.L., von Hessberg P., Nielsen O.J. Chem. Soc. Rev. 31:2002;313.
4. de Petris G. Mass Spectromet. Rev. 22:2003;251.
5. Borowski P., Andersson K., Malmqvist P.-Å., Roos B.O. J. Chem. Phys. 97:1992;5568.
6. Borowski P., Fülscher M., Malmqvist P.-Å., Roos B.O. Chem. Phys. Lett. 237:1995;195.
7. Watts J.D., Bartlett R.J. J. Chem. Phys. 108:1998;2511.
8. Li X., Paldus J. J. Chem. Phys. 110:1999;2844.
9. Siebert R., Fleurat-Lessard P., Schinke R., Bittererová M., Farantos S.C. J. Chem. Phys. 116:2002;9749.
10. Sattelmeyer K.W., Schaefer III H.F., Stanton J.F. Chem. Phys. Lett. 378:2003;42.
11. Roos B.O., Widmark P.-O. European Summerschool in Quantum Chemistry Book II. 2000;349-357 Lund University.
12. Ljubić I., Sabljić A. J. Phys. Chem. A. 106:2002;4745.
13. Dunning T.H. Jr. J. Chem. Phys. 90:1989;1007.
14. Peterson K.A., Dunning T.H. Jr. J. Chem. Phys. 117:2002;10548.
15. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 6/19/03, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830.
16. Halkier A., Helgaker T., Jørgensen P., Klopper W., Koch H., Olsen J., Wilson A.K. Chem. Phys. Lett. 286:1998;243.
17. Klopper W., Helgaker T. Theor. Chem. Acc. 99:1998;265.
18. Halkier A., Helgaker T., Klopper W., Jørgensen P., Császár A.G. Chem. Phys. Lett. 310:1999;385.
19. Barbe A., Chichery A., Cours T., Tyuterev Vl.G., Plateaux J.J. J. Mol. Struct. 616:2002;55.
20. Andersson K., Malmqvist P.-Å., Roos B.O. J. Chem. Phys. 96:1992;1218.
21. Anglada J.M., Bofill J.M. Chem. Phys. Lett. 243:1995;151.
22. Xantheas S.S., Atchity G.J., Elbert S.T., Ruedenberg K. J. Chem. Phys. 94:1991;8054.
23. Barbe A., Secroun C., Jouve P. J. Mol. Spectrosc. 49:1974;171.
24. MOLCAS Version 5.4 Andersson K., Barysz M., Bernhardsson A., Blomberg M.R.A., Cooper D.L., Fülscher M.P., de Graaf C., Hess B.A., Karlström G., Lindh R., Malmqvist P.-Å., Nakajima T., Neogrády P., Olsen J., Roos B.O., Schimmelpfennig B., Schütz M., Seijo L., Serrano-Andrés L., Siegbahn P.E.M., Stålring J., Thorsteinsson T., Veryazov V., Widmark P.-O. 2002;Lund University, Sweden.